Information card for entry 4002976

Structure parameters

• Chemical name: 4,6-dimethyldibenzoselenophene 2,3-dichloro-5,6-dicyanobenzoquinone
• Formula: C22 H12 Cl2 N2 O2 Se
• Calculated formula: C22 H12 Cl2 N2 O2 Se
• SMILES: [se]1c2c(c3cccc(C)c13)cccc2C.ClC1=C(C(=O)C(=C(C1=O)C#N)C#N)Cl
• Title of publication: Quaternary Charge-Transfer Solid Solutions: Electronic Tunability through Stoichiometry
• Authors of publication: Wiscons, Ren A.; Coropceanu, Veaceslav; Matzger, Adam J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6598
• a: 6.6291 ± 0.0005 Å
• b: 9.706 ± 0.0007 Å
• c: 16.5873 ± 0.0007 Å
• α: 77.051 ± 0.005°
• β: 88.795 ± 0.004°
• γ: 72.485 ± 0.006°
• Cell volume: 990.66 ± 0.12 ų
• Cell temperature: 298.7 ± 0.5 K
• Ambient diffraction temperature: 298.7 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.2017
• Weighted residual factors for all reflections included in the refinement: 0.2098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No